REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w4l_1_C DATA FIRST_RESID 11 DATA SEQUENCE DYLEWPEYFM AVAFLSAQRS KDPNSQVGAC IVNSENKIVG IGYNGMPNGC DATA SEQUENCE SDDVLPXXXX XXXXXXXXXP YVCHAELNAI MNKXXXXVKG CSMYVALFPC DATA SEQUENCE NECAKLIIQA GIKEVIFMSD KYHDSDEATA ARLLFNMAGV TFRKFIPKCS DATA SEQUENCE KIVIDFDSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.249 176.300 -0.085 0.000 2.045 11 D CA 0.000 53.941 54.000 -0.099 0.000 0.868 11 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 12 Y N -0.010 120.240 120.300 -0.082 0.000 2.326 12 Y HA 0.552 5.103 4.550 0.000 0.000 0.333 12 Y C -0.085 175.741 175.900 -0.123 0.000 1.240 12 Y CA -1.228 56.804 58.100 -0.113 0.000 1.365 12 Y CB 0.386 38.759 38.460 -0.145 0.000 1.289 12 Y HN -0.109 nan 8.280 nan 0.000 0.548 13 L N 3.785 125.028 121.223 0.033 0.000 2.367 13 L HA 0.212 4.552 4.340 -0.000 0.000 0.275 13 L C -0.180 176.658 176.870 -0.054 0.000 1.129 13 L CA 0.006 54.822 54.840 -0.040 0.000 0.839 13 L CB 0.188 42.239 42.059 -0.014 0.000 1.133 13 L HN 0.801 nan 8.230 nan 0.000 0.453 14 E N 3.231 123.382 120.200 -0.082 0.000 2.280 14 E HA 0.007 4.357 4.350 -0.000 0.000 0.264 14 E C 0.335 176.905 176.600 -0.049 0.000 1.064 14 E CA -0.311 56.046 56.400 -0.072 0.000 0.900 14 E CB 0.531 30.221 29.700 -0.017 0.000 1.123 14 E HN 0.684 nan 8.360 nan 0.000 0.418 15 W N 0.805 122.086 121.300 -0.031 0.000 2.318 15 W HA -0.143 4.516 4.660 -0.000 0.000 0.313 15 W C -0.677 175.738 176.519 -0.173 0.000 1.221 15 W CA 0.799 58.020 57.345 -0.207 0.000 1.266 15 W CB -1.273 28.162 29.460 -0.041 0.000 1.150 15 W HN 0.599 nan 8.180 nan 0.000 0.496 16 P HA -0.194 nan 4.420 nan 0.000 0.215 16 P C 0.907 178.255 177.300 0.080 0.000 1.157 16 P CA 1.960 65.240 63.100 0.301 0.000 0.868 16 P CB -0.060 31.936 31.700 0.494 0.000 0.788 17 E N -1.681 118.653 120.200 0.224 0.000 2.110 17 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 17 E C 1.983 178.599 176.600 0.027 0.000 0.988 17 E CA 0.955 57.476 56.400 0.203 0.000 0.804 17 E CB -1.197 28.613 29.700 0.183 0.000 0.745 17 E HN 0.325 nan 8.360 nan 0.000 0.458 18 Y N 0.106 120.316 120.300 -0.150 0.000 2.114 18 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 18 Y C 1.660 177.436 175.900 -0.207 0.000 1.143 18 Y CA 1.608 59.577 58.100 -0.219 0.000 1.135 18 Y CB -0.347 37.906 38.460 -0.345 0.000 0.980 18 Y HN -0.010 nan 8.280 nan 0.000 0.499 19 F N -0.612 119.207 119.950 -0.218 0.000 2.171 19 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 19 F C 2.406 177.885 175.800 -0.536 0.000 1.090 19 F CA 1.593 59.255 58.000 -0.563 0.000 1.293 19 F CB -1.096 37.276 39.000 -1.047 0.000 1.013 19 F HN 0.205 nan 8.300 nan 0.000 0.486 20 M N 0.444 119.855 119.600 -0.315 0.000 2.229 20 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 20 M C 2.206 178.551 176.300 0.075 0.000 1.063 20 M CA 1.584 56.835 55.300 -0.082 0.000 1.114 20 M CB -0.783 31.643 32.600 -0.291 0.000 1.387 20 M HN 0.048 nan 8.290 nan 0.000 0.420 21 A N -0.952 121.838 122.820 -0.050 0.000 1.902 21 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 21 A C 2.163 179.740 177.584 -0.012 0.000 1.181 21 A CA 1.981 53.999 52.037 -0.031 0.000 0.623 21 A CB -1.234 17.708 19.000 -0.096 0.000 0.818 21 A HN 0.355 nan 8.150 nan 0.000 0.443 22 V N -0.075 119.753 119.914 -0.143 0.000 2.343 22 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 22 V C 3.070 179.183 176.094 0.032 0.000 1.051 22 V CA 1.935 64.175 62.300 -0.101 0.000 1.036 22 V CB -1.326 30.392 31.823 -0.176 0.000 0.654 22 V HN 0.631 nan 8.190 nan 0.000 0.451 23 A N -0.466 122.403 122.820 0.080 0.000 1.892 23 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 23 A C 2.090 179.730 177.584 0.094 0.000 1.188 23 A CA 2.202 54.306 52.037 0.112 0.000 0.631 23 A CB -0.818 18.282 19.000 0.168 0.000 0.822 23 A HN 0.497 nan 8.150 nan 0.000 0.447 24 F N -1.211 118.751 119.950 0.019 0.000 2.186 24 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 24 F C 2.082 177.887 175.800 0.007 0.000 1.090 24 F CA 1.092 59.107 58.000 0.026 0.000 1.307 24 F CB -0.202 38.816 39.000 0.029 0.000 1.019 24 F HN 0.239 nan 8.300 nan 0.000 0.489 25 L N -0.268 121.050 121.223 0.157 0.000 2.046 25 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 25 L C 2.399 179.284 176.870 0.025 0.000 1.077 25 L CA 1.755 56.637 54.840 0.069 0.000 0.747 25 L CB -0.980 41.102 42.059 0.038 0.000 0.896 25 L HN -0.054 nan 8.230 nan 0.000 0.432 26 S N -0.290 115.431 115.700 0.035 0.000 2.383 26 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 26 S C 2.095 176.682 174.600 -0.022 0.000 1.030 26 S CA 1.020 59.239 58.200 0.033 0.000 1.002 26 S CB -0.625 62.644 63.200 0.114 0.000 0.829 26 S HN 0.643 nan 8.310 nan 0.000 0.467 27 A N 1.477 124.287 122.820 -0.018 0.000 1.972 27 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 27 A C 2.011 179.548 177.584 -0.078 0.000 1.169 27 A CA 1.176 53.189 52.037 -0.040 0.000 0.635 27 A CB -0.511 18.417 19.000 -0.120 0.000 0.810 27 A HN 0.583 nan 8.150 nan 0.000 0.446 28 Q N -0.844 118.910 119.800 -0.077 0.000 2.488 28 Q HA 0.002 4.342 4.340 -0.000 0.000 0.211 28 Q C 1.669 177.573 176.000 -0.160 0.000 0.967 28 Q CA 0.232 55.989 55.803 -0.076 0.000 0.926 28 Q CB -0.049 28.674 28.738 -0.025 0.000 0.992 28 Q HN 0.551 nan 8.270 nan 0.000 0.506 29 R N 0.386 120.688 120.500 -0.330 0.000 2.280 29 R HA 0.051 4.391 4.340 -0.000 0.000 0.207 29 R C 0.851 176.813 176.300 -0.563 0.000 1.043 29 R CA 0.116 55.870 56.100 -0.577 0.000 1.006 29 R CB 0.061 29.693 30.300 -1.114 0.000 0.885 29 R HN -0.025 nan 8.270 nan 0.000 0.467 30 S N 0.960 116.468 115.700 -0.320 0.000 2.531 30 S HA 0.077 4.547 4.470 -0.000 0.000 0.279 30 S C 0.893 175.490 174.600 -0.004 0.000 1.305 30 S CA -0.181 57.999 58.200 -0.034 0.000 1.058 30 S CB 0.861 64.107 63.200 0.078 0.000 0.899 30 S HN 0.140 nan 8.310 nan 0.000 0.493 31 K N 2.361 122.790 120.400 0.049 0.000 2.426 31 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 31 K C 0.266 176.893 176.600 0.047 0.000 1.028 31 K CA -0.042 56.269 56.287 0.039 0.000 1.047 31 K CB 0.084 32.613 32.500 0.048 0.000 0.821 31 K HN 0.592 nan 8.250 nan 0.000 0.513 32 D N 2.648 123.086 120.400 0.063 0.000 2.412 32 D HA -0.028 4.612 4.640 -0.000 0.000 0.257 32 D C -1.574 174.751 176.300 0.042 0.000 1.217 32 D CA -1.215 52.820 54.000 0.059 0.000 0.897 32 D CB 1.257 42.100 40.800 0.072 0.000 1.132 32 D HN 0.032 nan 8.370 nan 0.000 0.493 33 P HA -0.025 nan 4.420 nan 0.000 0.231 33 P C 0.677 177.997 177.300 0.032 0.000 1.168 33 P CA 0.302 63.421 63.100 0.031 0.000 0.779 33 P CB 0.606 32.323 31.700 0.028 0.000 0.844 34 N N 0.400 119.121 118.700 0.036 0.000 2.220 34 N HA -0.007 4.733 4.740 -0.000 0.000 0.182 34 N C 0.868 176.401 175.510 0.038 0.000 1.023 34 N CA 1.088 54.160 53.050 0.035 0.000 0.856 34 N CB -0.054 38.454 38.487 0.034 0.000 0.997 34 N HN 0.265 nan 8.380 nan 0.000 0.429 35 S N -0.605 115.116 115.700 0.036 0.000 2.565 35 S HA 0.585 5.055 4.470 -0.000 0.000 0.269 35 S C -1.557 173.058 174.600 0.026 0.000 1.153 35 S CA -0.977 57.243 58.200 0.034 0.000 0.835 35 S CB 2.576 65.798 63.200 0.036 0.000 1.122 35 S HN -0.046 nan 8.310 nan 0.000 0.462 36 Q N 0.775 120.583 119.800 0.013 0.000 2.290 36 Q HA 0.742 5.082 4.340 -0.000 0.000 0.269 36 Q C -1.281 174.692 176.000 -0.045 0.000 1.016 36 Q CA -0.527 55.277 55.803 0.001 0.000 0.754 36 Q CB 2.124 30.860 28.738 -0.004 0.000 1.247 36 Q HN 0.637 nan 8.270 nan 0.000 0.451 37 V N 0.955 120.849 119.914 -0.033 0.000 2.769 37 V HA 0.984 5.104 4.120 -0.000 0.000 0.312 37 V C 0.102 176.172 176.094 -0.039 0.000 1.061 37 V CA -0.715 61.535 62.300 -0.083 0.000 0.931 37 V CB 2.256 34.037 31.823 -0.069 0.000 1.010 37 V HN 0.782 nan 8.190 nan 0.000 0.433 38 G N 1.260 110.000 108.800 -0.100 0.000 2.619 38 G HA2 0.883 4.843 3.960 -0.000 0.000 0.296 38 G HA3 0.883 4.843 3.960 -0.000 0.000 0.296 38 G C -1.308 173.589 174.900 -0.005 0.000 1.334 38 G CA -0.280 44.810 45.100 -0.018 0.000 0.934 38 G HN 1.220 nan 8.290 nan 0.000 0.476 39 A N -0.976 121.872 122.820 0.045 0.000 2.547 39 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 39 A C -1.165 176.459 177.584 0.066 0.000 1.056 39 A CA -0.487 51.583 52.037 0.055 0.000 0.688 39 A CB 1.489 20.510 19.000 0.034 0.000 1.282 39 A HN 1.846 nan 8.150 nan 0.000 0.400 40 C N 3.264 122.614 119.300 0.084 0.000 2.516 40 C HA 0.735 5.195 4.460 -0.000 0.000 0.338 40 C C -1.018 174.000 174.990 0.046 0.000 1.132 40 C CA -0.524 58.531 59.018 0.062 0.000 1.310 40 C CB -0.767 27.012 27.740 0.065 0.000 1.898 40 C HN 0.707 nan 8.230 nan 0.000 0.452 41 I N 6.156 126.719 120.570 -0.012 0.000 2.359 41 I HA 0.611 4.781 4.170 -0.000 0.000 0.294 41 I C -0.341 175.697 176.117 -0.132 0.000 0.987 41 I CA -0.350 60.919 61.300 -0.051 0.000 1.225 41 I CB 1.672 39.645 38.000 -0.045 0.000 1.366 41 I HN 0.354 nan 8.210 nan 0.000 0.466 42 V N 5.128 124.927 119.914 -0.192 0.000 2.789 42 V HA 0.379 4.499 4.120 -0.000 0.000 0.311 42 V C -0.332 175.629 176.094 -0.223 0.000 1.073 42 V CA -0.862 61.230 62.300 -0.347 0.000 0.921 42 V CB 1.966 33.353 31.823 -0.726 0.000 1.009 42 V HN 0.877 nan 8.190 nan 0.000 0.426 43 N N 1.842 120.425 118.700 -0.196 0.000 2.448 43 N HA 0.192 4.932 4.740 -0.000 0.000 0.274 43 N C 1.182 176.613 175.510 -0.132 0.000 1.239 43 N CA -0.110 52.861 53.050 -0.131 0.000 0.982 43 N CB 0.695 39.126 38.487 -0.092 0.000 1.199 43 N HN 0.575 nan 8.380 nan 0.000 0.576 44 S N -1.651 113.997 115.700 -0.088 0.000 2.474 44 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 44 S C 0.494 175.047 174.600 -0.079 0.000 0.997 44 S CA 0.552 58.710 58.200 -0.070 0.000 0.949 44 S CB -0.417 62.757 63.200 -0.043 0.000 0.766 44 S HN 0.618 nan 8.310 nan 0.000 0.517 45 E N 1.758 121.902 120.200 -0.093 0.000 2.437 45 E HA 0.170 4.520 4.350 -0.000 0.000 0.189 45 E C -0.137 176.353 176.600 -0.182 0.000 1.054 45 E CA -0.199 56.142 56.400 -0.097 0.000 0.874 45 E CB -0.681 28.981 29.700 -0.063 0.000 1.011 45 E HN 0.481 nan 8.360 nan 0.000 0.474 46 N N 1.392 119.940 118.700 -0.253 0.000 2.735 46 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 46 N C -0.601 174.740 175.510 -0.282 0.000 1.083 46 N CA 0.890 53.697 53.050 -0.404 0.000 0.703 46 N CB -1.189 36.697 38.487 -1.001 0.000 1.005 46 N HN 0.326 nan 8.380 nan 0.000 0.550 47 K N 0.532 120.824 120.400 -0.180 0.000 2.159 47 K HA 0.462 4.782 4.320 -0.000 0.000 0.266 47 K C 0.693 177.238 176.600 -0.093 0.000 0.975 47 K CA -0.638 55.606 56.287 -0.071 0.000 0.865 47 K CB 1.515 33.989 32.500 -0.044 0.000 1.087 47 K HN 0.086 nan 8.250 nan 0.000 0.446 48 I N 3.436 124.019 120.570 0.020 0.000 2.517 48 I HA -0.083 4.087 4.170 -0.000 0.000 0.285 48 I C 1.251 177.362 176.117 -0.010 0.000 1.106 48 I CA 0.028 61.328 61.300 -0.001 0.000 1.402 48 I CB 0.569 38.642 38.000 0.122 0.000 1.399 48 I HN 0.499 nan 8.210 nan 0.000 0.535 49 V N 2.510 122.399 119.914 -0.042 0.000 3.477 49 V HA 0.594 4.714 4.120 -0.000 0.000 0.297 49 V C 0.523 176.609 176.094 -0.014 0.000 1.433 49 V CA 0.175 62.460 62.300 -0.025 0.000 1.052 49 V CB 0.198 31.997 31.823 -0.041 0.000 0.895 49 V HN 0.824 nan 8.190 nan 0.000 0.438 50 G N 0.150 108.944 108.800 -0.010 0.000 2.716 50 G HA2 0.673 4.633 3.960 -0.000 0.000 0.299 50 G HA3 0.673 4.633 3.960 -0.000 0.000 0.299 50 G C -1.817 173.091 174.900 0.014 0.000 1.450 50 G CA -0.533 44.567 45.100 0.000 0.000 0.968 50 G HN 0.159 nan 8.290 nan 0.000 0.566 51 I N 0.415 121.002 120.570 0.028 0.000 2.769 51 I HA 0.834 5.004 4.170 -0.000 0.000 0.298 51 I C 0.359 176.502 176.117 0.044 0.000 1.128 51 I CA -0.540 60.792 61.300 0.053 0.000 1.031 51 I CB 2.861 40.912 38.000 0.085 0.000 1.235 51 I HN 0.872 nan 8.210 nan 0.000 0.423 52 G N 3.342 112.177 108.800 0.060 0.000 2.698 52 G HA2 0.708 4.668 3.960 -0.000 0.000 0.293 52 G HA3 0.708 4.668 3.960 -0.000 0.000 0.293 52 G C -2.088 172.863 174.900 0.085 0.000 1.437 52 G CA -0.511 44.580 45.100 -0.015 0.000 0.852 52 G HN 0.577 nan 8.290 nan 0.000 0.499 53 Y N -0.719 119.589 120.300 0.014 0.000 2.625 53 Y HA 0.687 5.237 4.550 -0.000 0.000 0.338 53 Y C -0.282 175.632 175.900 0.023 0.000 1.123 53 Y CA -1.871 56.233 58.100 0.006 0.000 1.046 53 Y CB 1.048 39.510 38.460 0.003 0.000 1.299 53 Y HN 0.591 nan 8.280 nan 0.000 0.464 54 N N 0.729 119.536 118.700 0.178 0.000 2.530 54 N HA 0.658 5.398 4.740 -0.000 0.000 0.277 54 N C -0.143 175.463 175.510 0.160 0.000 1.168 54 N CA 0.416 53.537 53.050 0.118 0.000 0.979 54 N CB 1.605 40.155 38.487 0.105 0.000 1.141 54 N HN 1.279 nan 8.380 nan 0.000 0.459 55 G N -0.095 108.761 108.800 0.095 0.000 2.321 55 G HA2 0.256 4.216 3.960 -0.000 0.000 0.296 55 G HA3 0.256 4.216 3.960 -0.000 0.000 0.296 55 G C -0.914 174.024 174.900 0.065 0.000 1.287 55 G CA -0.804 44.358 45.100 0.104 0.000 0.846 55 G HN 0.426 nan 8.290 nan 0.000 0.508 56 M N 0.766 120.404 119.600 0.063 0.000 2.202 56 M HA 0.329 4.809 4.480 -0.000 0.000 0.316 56 M C -2.012 174.303 176.300 0.024 0.000 1.138 56 M CA -1.732 53.599 55.300 0.050 0.000 1.151 56 M CB -0.222 32.400 32.600 0.036 0.000 1.422 56 M HN 0.200 nan 8.290 nan 0.000 0.471 57 P HA 0.032 nan 4.420 nan 0.000 0.269 57 P C -0.556 176.744 177.300 -0.001 0.000 1.217 57 P CA -0.166 62.938 63.100 0.006 0.000 0.783 57 P CB 0.173 31.884 31.700 0.018 0.000 0.898 58 N N 1.148 119.842 118.700 -0.010 0.000 2.294 58 N HA 0.094 4.834 4.740 -0.000 0.000 0.263 58 N C 1.607 177.117 175.510 -0.001 0.000 1.281 58 N CA 1.908 54.954 53.050 -0.007 0.000 0.846 58 N CB -0.375 38.106 38.487 -0.010 0.000 1.061 58 N HN 0.774 nan 8.380 nan 0.000 0.478 59 G N 0.954 109.756 108.800 0.004 0.000 2.199 59 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 59 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 59 G C 0.650 175.548 174.900 -0.003 0.000 0.982 59 G CA 0.297 45.398 45.100 0.002 0.000 0.632 59 G HN 0.652 nan 8.290 nan 0.000 0.529 60 C N 1.974 121.272 119.300 -0.003 0.000 2.881 60 C HA 0.510 4.970 4.460 -0.000 0.000 0.290 60 C C 2.530 177.514 174.990 -0.010 0.000 1.362 60 C CA 0.583 59.592 59.018 -0.016 0.000 1.757 60 C CB -0.686 27.040 27.740 -0.024 0.000 2.265 60 C HN 0.824 nan 8.230 nan 0.000 0.600 61 S N 0.333 116.038 115.700 0.009 0.000 2.447 61 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 61 S C 1.093 175.700 174.600 0.010 0.000 1.006 61 S CA 1.579 59.793 58.200 0.022 0.000 0.957 61 S CB -0.283 62.942 63.200 0.042 0.000 0.773 61 S HN 0.545 nan 8.310 nan 0.000 0.507 62 D N 1.833 122.232 120.400 -0.002 0.000 2.328 62 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 62 D C -0.953 175.334 176.300 -0.023 0.000 1.072 62 D CA -0.087 53.909 54.000 -0.007 0.000 0.850 62 D CB -0.085 40.712 40.800 -0.006 0.000 0.922 62 D HN 0.307 nan 8.370 nan 0.000 0.516 63 D N -0.094 120.284 120.400 -0.038 0.000 2.193 63 D HA 0.260 4.900 4.640 -0.000 0.000 0.244 63 D C -0.347 175.906 176.300 -0.078 0.000 1.064 63 D CA -0.443 53.515 54.000 -0.070 0.000 0.845 63 D CB 2.175 42.909 40.800 -0.109 0.000 1.148 63 D HN -0.216 nan 8.370 nan 0.000 0.464 64 V N 2.665 122.532 119.914 -0.078 0.000 2.487 64 V HA 0.372 4.492 4.120 -0.000 0.000 0.298 64 V C -0.417 175.620 176.094 -0.095 0.000 1.028 64 V CA -0.787 61.472 62.300 -0.067 0.000 0.860 64 V CB 1.581 33.387 31.823 -0.028 0.000 0.991 64 V HN 0.324 nan 8.190 nan 0.000 0.427 65 L N 6.991 128.144 121.223 -0.117 0.000 2.495 65 L HA 0.477 4.817 4.340 -0.000 0.000 0.248 65 L C -1.341 175.544 176.870 0.026 0.000 1.229 65 L CA -0.845 53.925 54.840 -0.117 0.000 0.942 65 L CB 0.479 42.302 42.059 -0.392 0.000 1.242 65 L HN 0.562 nan 8.230 nan 0.000 0.484 81 Y N -0.284 120.002 120.300 -0.023 0.000 2.526 81 Y HA 0.447 4.997 4.550 -0.000 0.000 0.265 81 Y C 1.061 176.946 175.900 -0.024 0.000 1.092 81 Y CA -0.463 57.624 58.100 -0.022 0.000 1.277 81 Y CB 0.141 38.595 38.460 -0.009 0.000 1.228 81 Y HN -0.111 nan 8.280 nan 0.000 0.507 82 V N 1.215 121.190 119.914 0.102 0.000 2.715 82 V HA 0.111 4.231 4.120 -0.000 0.000 0.299 82 V C -0.294 175.804 176.094 0.006 0.000 1.054 82 V CA -0.522 61.829 62.300 0.085 0.000 1.077 82 V CB 0.299 32.197 31.823 0.125 0.000 0.972 82 V HN 0.351 nan 8.190 nan 0.000 0.484 83 C N 6.733 126.046 119.300 0.022 0.000 2.303 83 C HA 0.513 4.973 4.460 -0.000 0.000 0.326 83 C C 0.247 175.281 174.990 0.073 0.000 1.285 83 C CA -0.756 58.244 59.018 -0.030 0.000 1.675 83 C CB -0.309 27.405 27.740 -0.042 0.000 2.289 83 C HN 0.986 nan 8.230 nan 0.000 0.512 84 H N 0.967 120.017 119.070 -0.034 0.000 2.607 84 H HA 0.237 4.793 4.556 -0.000 0.000 0.367 84 H C 1.278 176.580 175.328 -0.043 0.000 1.181 84 H CA -0.021 56.011 56.048 -0.027 0.000 1.402 84 H CB 0.981 30.729 29.762 -0.023 0.000 1.474 84 H HN 0.850 nan 8.280 nan 0.000 0.596 85 A N 2.678 125.555 122.820 0.095 0.000 1.927 85 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 85 A C 2.015 179.611 177.584 0.021 0.000 1.185 85 A CA 2.158 54.214 52.037 0.031 0.000 0.639 85 A CB -0.430 18.589 19.000 0.032 0.000 0.820 85 A HN 0.813 nan 8.150 nan 0.000 0.451 86 E N -0.428 119.800 120.200 0.046 0.000 2.072 86 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 86 E C 1.965 178.572 176.600 0.013 0.000 0.985 86 E CA 0.964 57.382 56.400 0.029 0.000 0.801 86 E CB -0.352 29.372 29.700 0.040 0.000 0.750 86 E HN 0.639 nan 8.360 nan 0.000 0.452 87 L N 0.905 122.138 121.223 0.016 0.000 2.012 87 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 87 L C 1.696 178.544 176.870 -0.036 0.000 1.073 87 L CA 1.441 56.271 54.840 -0.016 0.000 0.748 87 L CB -0.153 41.885 42.059 -0.036 0.000 0.891 87 L HN 0.135 nan 8.230 nan 0.000 0.431 88 N N 0.342 119.010 118.700 -0.053 0.000 2.142 88 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 88 N C 1.847 177.314 175.510 -0.071 0.000 1.023 88 N CA 1.481 54.475 53.050 -0.094 0.000 0.852 88 N CB -0.444 37.931 38.487 -0.187 0.000 0.998 88 N HN 0.510 nan 8.380 nan 0.000 0.424 89 A N 1.348 124.140 122.820 -0.046 0.000 1.908 89 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 89 A C 2.328 179.900 177.584 -0.021 0.000 1.181 89 A CA 1.102 53.125 52.037 -0.022 0.000 0.627 89 A CB -0.691 18.307 19.000 -0.004 0.000 0.818 89 A HN 0.234 nan 8.150 nan 0.000 0.445 90 I N -0.976 119.581 120.570 -0.022 0.000 2.286 90 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 90 I C 2.406 178.509 176.117 -0.022 0.000 1.104 90 I CA 0.962 62.250 61.300 -0.020 0.000 1.397 90 I CB -0.287 37.704 38.000 -0.016 0.000 1.072 90 I HN 0.237 nan 8.210 nan 0.000 0.417 91 M N 0.233 119.815 119.600 -0.029 0.000 2.296 91 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 91 M C 1.451 177.736 176.300 -0.027 0.000 1.064 91 M CA 1.452 56.734 55.300 -0.029 0.000 1.109 91 M CB -1.454 31.124 32.600 -0.038 0.000 1.396 91 M HN 0.199 nan 8.290 nan 0.000 0.430 92 N N 0.719 119.402 118.700 -0.028 0.000 2.461 92 N HA 0.066 4.806 4.740 -0.000 0.000 0.188 92 N C 0.063 175.568 175.510 -0.009 0.000 1.134 92 N CA 0.330 53.369 53.050 -0.019 0.000 0.878 92 N CB 0.425 38.900 38.487 -0.020 0.000 0.972 92 N HN 0.353 nan 8.380 nan 0.000 0.456 99 K N 2.402 122.788 120.400 -0.024 0.000 2.412 99 K HA 0.586 4.906 4.320 -0.000 0.000 0.281 99 K C 1.407 177.990 176.600 -0.028 0.000 1.027 99 K CA 1.625 57.898 56.287 -0.022 0.000 0.989 99 K CB 0.448 32.939 32.500 -0.015 0.000 0.935 99 K HN 1.687 nan 8.250 nan 0.000 0.475 100 G N 2.580 111.361 108.800 -0.031 0.000 2.179 100 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 100 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 100 G C 0.375 175.244 174.900 -0.051 0.000 0.977 100 G CA 0.190 45.268 45.100 -0.037 0.000 0.641 100 G HN 0.712 nan 8.290 nan 0.000 0.533 101 C N 0.943 120.208 119.300 -0.059 0.000 2.563 101 C HA 0.723 5.183 4.460 -0.000 0.000 0.358 101 C C 1.143 176.077 174.990 -0.094 0.000 1.336 101 C CA 0.120 59.092 59.018 -0.077 0.000 2.454 101 C CB 1.290 28.985 27.740 -0.076 0.000 2.448 101 C HN 0.549 nan 8.230 nan 0.000 0.670 102 S N 1.090 116.721 115.700 -0.114 0.000 2.501 102 S HA 0.585 5.055 4.470 -0.000 0.000 0.301 102 S C -0.637 173.874 174.600 -0.148 0.000 1.096 102 S CA -0.400 57.707 58.200 -0.156 0.000 1.063 102 S CB 1.300 64.392 63.200 -0.181 0.000 1.042 102 S HN 0.737 nan 8.310 nan 0.000 0.494 103 M N 3.533 123.022 119.600 -0.185 0.000 2.227 103 M HA 0.465 4.945 4.480 -0.000 0.000 0.335 103 M C -2.046 174.139 176.300 -0.191 0.000 1.053 103 M CA -0.607 54.625 55.300 -0.115 0.000 0.973 103 M CB 0.731 33.278 32.600 -0.088 0.000 1.623 103 M HN 0.679 nan 8.290 nan 0.000 0.434 104 Y N 4.459 124.718 120.300 -0.068 0.000 2.341 104 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 104 Y C -0.049 175.853 175.900 0.004 0.000 0.997 104 Y CA -0.524 57.554 58.100 -0.036 0.000 1.149 104 Y CB 1.170 39.606 38.460 -0.041 0.000 1.171 104 Y HN 0.485 nan 8.280 nan 0.000 0.494 105 V N -0.117 119.886 119.914 0.148 0.000 2.789 105 V HA 0.759 4.879 4.120 -0.000 0.000 0.311 105 V C 0.327 176.520 176.094 0.166 0.000 1.073 105 V CA -0.689 61.679 62.300 0.115 0.000 0.921 105 V CB 1.435 33.295 31.823 0.061 0.000 1.009 105 V HN 0.810 nan 8.190 nan 0.000 0.426 106 A N 3.614 126.456 122.820 0.036 0.000 1.969 106 A HA 0.245 4.565 4.320 -0.000 0.000 0.218 106 A C 0.712 178.383 177.584 0.145 0.000 1.169 106 A CA 1.721 53.737 52.037 -0.035 0.000 0.635 106 A CB -0.298 18.319 19.000 -0.639 0.000 0.810 106 A HN 1.106 nan 8.150 nan 0.000 0.445 107 L N -2.371 118.923 121.223 0.119 0.000 2.381 107 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 107 L C -0.667 176.310 176.870 0.177 0.000 0.997 107 L CA -1.086 53.860 54.840 0.177 0.000 0.818 107 L CB 1.405 43.534 42.059 0.117 0.000 1.310 107 L HN 0.255 nan 8.230 nan 0.000 0.416 108 F N 6.065 126.034 119.950 0.032 0.000 2.623 108 F HA 0.252 4.779 4.527 0.000 0.000 0.383 108 F C -1.685 174.079 175.800 -0.060 0.000 1.077 108 F CA -0.496 57.409 58.000 -0.158 0.000 1.268 108 F CB 0.285 39.018 39.000 -0.445 0.000 1.053 108 F HN 0.448 nan 8.300 nan 0.000 0.571 109 P HA 0.056 nan 4.420 nan 0.000 0.269 109 P C -0.557 176.761 177.300 0.030 0.000 1.209 109 P CA -0.615 62.420 63.100 -0.108 0.000 0.776 109 P CB 0.216 31.854 31.700 -0.103 0.000 0.876 110 C N 1.937 121.262 119.300 0.041 0.000 2.560 110 C HA 0.206 4.666 4.460 -0.000 0.000 0.334 110 C C 2.092 177.050 174.990 -0.053 0.000 1.404 110 C CA -0.275 58.759 59.018 0.027 0.000 2.410 110 C CB -0.402 27.384 27.740 0.077 0.000 2.268 110 C HN 0.678 nan 8.230 nan 0.000 0.673 111 N N 0.901 119.551 118.700 -0.083 0.000 2.270 111 N HA -0.148 4.592 4.740 -0.000 0.000 0.181 111 N C 1.161 176.597 175.510 -0.123 0.000 1.016 111 N CA 1.346 54.306 53.050 -0.149 0.000 0.870 111 N CB -0.505 37.903 38.487 -0.131 0.000 0.979 111 N HN 0.789 nan 8.380 nan 0.000 0.431 112 E N 1.037 121.192 120.200 -0.075 0.000 2.072 112 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 112 E C 2.152 178.722 176.600 -0.051 0.000 0.985 112 E CA 0.707 57.065 56.400 -0.070 0.000 0.801 112 E CB -0.552 29.097 29.700 -0.085 0.000 0.750 112 E HN 0.399 nan 8.360 nan 0.000 0.452 113 C N 0.911 120.202 119.300 -0.015 0.000 2.435 113 C HA 0.017 4.477 4.460 -0.000 0.000 0.279 113 C C 2.842 177.846 174.990 0.024 0.000 1.321 113 C CA 0.576 59.605 59.018 0.019 0.000 1.752 113 C CB -0.980 26.805 27.740 0.074 0.000 1.959 113 C HN 0.466 nan 8.230 nan 0.000 0.500 114 A N 0.836 123.624 122.820 -0.053 0.000 1.902 114 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 114 A C 2.146 179.722 177.584 -0.014 0.000 1.181 114 A CA 1.707 53.672 52.037 -0.120 0.000 0.623 114 A CB -0.458 18.066 19.000 -0.792 0.000 0.818 114 A HN 0.676 nan 8.150 nan 0.000 0.443 115 K N -0.843 119.517 120.400 -0.067 0.000 2.063 115 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 115 K C 1.750 178.357 176.600 0.010 0.000 1.048 115 K CA 1.477 57.747 56.287 -0.027 0.000 0.928 115 K CB -0.382 32.089 32.500 -0.047 0.000 0.713 115 K HN 0.320 nan 8.250 nan 0.000 0.442 116 L N 0.847 122.075 121.223 0.008 0.000 2.046 116 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 116 L C 2.116 179.006 176.870 0.034 0.000 1.077 116 L CA 1.545 56.392 54.840 0.011 0.000 0.747 116 L CB -0.443 41.615 42.059 -0.001 0.000 0.896 116 L HN 0.168 nan 8.230 nan 0.000 0.432 117 I N -1.033 119.580 120.570 0.073 0.000 2.226 117 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 117 I C 2.333 178.504 176.117 0.090 0.000 1.100 117 I CA 1.320 62.672 61.300 0.086 0.000 1.374 117 I CB -0.184 37.906 38.000 0.150 0.000 1.057 117 I HN 0.169 nan 8.210 nan 0.000 0.413 118 I N -0.029 120.625 120.570 0.140 0.000 2.202 118 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 118 I C 2.486 178.636 176.117 0.055 0.000 1.091 118 I CA 1.090 62.458 61.300 0.114 0.000 1.368 118 I CB -0.414 37.665 38.000 0.132 0.000 1.058 118 I HN 0.254 nan 8.210 nan 0.000 0.410 119 Q N 0.569 120.392 119.800 0.038 0.000 2.291 119 Q HA -0.066 4.274 4.340 -0.000 0.000 0.205 119 Q C 2.258 178.264 176.000 0.011 0.000 0.970 119 Q CA 1.472 57.286 55.803 0.019 0.000 0.876 119 Q CB -0.446 28.297 28.738 0.008 0.000 0.935 119 Q HN 0.562 nan 8.270 nan 0.000 0.455 120 A N -0.368 122.459 122.820 0.012 0.000 2.167 120 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 120 A C 1.553 179.135 177.584 -0.003 0.000 1.151 120 A CA 1.139 53.176 52.037 0.001 0.000 0.735 120 A CB -0.232 18.766 19.000 -0.003 0.000 0.802 120 A HN 0.417 nan 8.150 nan 0.000 0.467 121 G N -1.037 107.765 108.800 0.004 0.000 2.141 121 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 121 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 121 G C 0.145 175.036 174.900 -0.015 0.000 0.982 121 G CA 0.129 45.228 45.100 -0.002 0.000 0.662 121 G HN 0.459 nan 8.290 nan 0.000 0.527 122 I N 0.517 121.074 120.570 -0.022 0.000 2.648 122 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 122 I C 1.699 177.779 176.117 -0.062 0.000 1.153 122 I CA 0.958 62.228 61.300 -0.050 0.000 1.426 122 I CB 0.850 38.812 38.000 -0.063 0.000 1.381 122 I HN 0.245 nan 8.210 nan 0.000 0.571 123 K N 5.293 125.648 120.400 -0.075 0.000 2.352 123 K HA 0.195 4.515 4.320 -0.000 0.000 0.194 123 K C 0.637 177.174 176.600 -0.105 0.000 1.038 123 K CA 0.525 56.770 56.287 -0.071 0.000 1.023 123 K CB 0.291 32.759 32.500 -0.053 0.000 0.840 123 K HN 0.779 nan 8.250 nan 0.000 0.519 124 E N -0.234 119.880 120.200 -0.142 0.000 2.304 124 E HA 0.465 4.815 4.350 -0.000 0.000 0.277 124 E C -1.917 174.553 176.600 -0.218 0.000 0.898 124 E CA -0.628 55.673 56.400 -0.164 0.000 0.764 124 E CB 2.391 32.006 29.700 -0.142 0.000 1.216 124 E HN -0.025 nan 8.360 nan 0.000 0.419 125 V N 5.751 125.535 119.914 -0.217 0.000 2.409 125 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 125 V C -0.290 175.765 176.094 -0.064 0.000 1.020 125 V CA -0.593 61.588 62.300 -0.199 0.000 0.848 125 V CB 1.290 32.924 31.823 -0.314 0.000 0.990 125 V HN 0.586 nan 8.190 nan 0.000 0.430 126 I N 6.656 127.105 120.570 -0.202 0.000 2.330 126 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 126 I C -0.374 175.743 176.117 -0.001 0.000 1.001 126 I CA -0.211 60.966 61.300 -0.205 0.000 1.193 126 I CB 0.782 38.431 38.000 -0.584 0.000 1.345 126 I HN 0.622 nan 8.210 nan 0.000 0.461 127 F N 4.552 124.567 119.950 0.109 0.000 2.522 127 F HA 0.685 5.212 4.527 0.000 0.000 0.324 127 F C 0.541 176.529 175.800 0.313 0.000 1.077 127 F CA -1.095 57.018 58.000 0.188 0.000 0.944 127 F CB 1.269 40.401 39.000 0.219 0.000 1.175 127 F HN 0.360 nan 8.300 nan 0.000 0.468 128 M N 1.599 121.487 119.600 0.480 0.000 2.257 128 M HA 0.237 4.717 4.480 -0.000 0.000 0.260 128 M C 0.492 177.059 176.300 0.444 0.000 1.102 128 M CA 1.331 56.908 55.300 0.461 0.000 1.169 128 M CB -0.095 32.859 32.600 0.591 0.000 1.323 128 M HN 0.628 nan 8.290 nan 0.000 0.447 129 S N 0.096 116.079 115.700 0.472 0.000 2.509 129 S HA 0.396 4.866 4.470 -0.000 0.000 0.297 129 S C -0.652 174.194 174.600 0.410 0.000 1.118 129 S CA -0.643 57.772 58.200 0.358 0.000 1.074 129 S CB 0.780 64.106 63.200 0.210 0.000 1.038 129 S HN 0.414 nan 8.310 nan 0.000 0.498 130 D N 2.285 122.860 120.400 0.291 0.000 2.895 130 D HA 0.189 4.829 4.640 -0.000 0.000 0.350 130 D C 1.035 177.345 176.300 0.016 0.000 1.389 130 D CA -0.196 53.889 54.000 0.143 0.000 0.812 130 D CB 0.185 41.095 40.800 0.184 0.000 1.164 130 D HN 0.711 nan 8.370 nan 0.000 0.455 131 K N -0.464 119.858 120.400 -0.130 0.000 2.504 131 K HA -0.093 4.227 4.320 -0.000 0.000 0.195 131 K C -0.030 176.325 176.600 -0.408 0.000 1.036 131 K CA 0.739 56.844 56.287 -0.303 0.000 0.984 131 K CB -0.121 32.117 32.500 -0.437 0.000 0.788 131 K HN 0.132 nan 8.250 nan 0.000 0.488 132 Y N 0.509 120.830 120.300 0.035 0.000 2.720 132 Y HA 0.155 4.705 4.550 -0.000 0.000 0.277 132 Y C 1.710 177.584 175.900 -0.044 0.000 1.144 132 Y CA -1.151 56.949 58.100 -0.000 0.000 1.221 132 Y CB -0.525 37.928 38.460 -0.012 0.000 1.163 132 Y HN 0.216 nan 8.280 nan 0.000 0.537 133 H N 1.034 120.072 119.070 -0.053 0.000 2.321 133 H HA -0.174 4.382 4.556 -0.000 0.000 0.295 133 H C 0.500 175.764 175.328 -0.107 0.000 1.102 133 H CA 2.313 58.268 56.048 -0.156 0.000 1.266 133 H CB 0.278 29.960 29.762 -0.134 0.000 1.363 133 H HN 0.330 nan 8.280 nan 0.000 0.492 134 D N 0.795 121.252 120.400 0.094 0.000 2.363 134 D HA -0.048 4.592 4.640 -0.000 0.000 0.220 134 D C 1.083 177.371 176.300 -0.019 0.000 0.994 134 D CA 0.449 54.476 54.000 0.044 0.000 0.890 134 D CB -0.109 40.745 40.800 0.089 0.000 0.906 134 D HN 0.361 nan 8.370 nan 0.000 0.530 135 S N 0.486 116.176 115.700 -0.017 0.000 2.584 135 S HA 0.004 4.474 4.470 -0.000 0.000 0.270 135 S C 0.957 175.510 174.600 -0.079 0.000 1.346 135 S CA -0.471 57.710 58.200 -0.031 0.000 1.018 135 S CB 1.563 64.755 63.200 -0.013 0.000 0.899 135 S HN -0.163 nan 8.310 nan 0.000 0.542 136 D N 1.299 121.658 120.400 -0.068 0.000 2.144 136 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 136 D C 1.825 178.070 176.300 -0.093 0.000 0.978 136 D CA 1.405 55.359 54.000 -0.077 0.000 0.833 136 D CB -0.335 40.428 40.800 -0.061 0.000 0.961 136 D HN 0.732 nan 8.370 nan 0.000 0.470 137 E N 0.926 121.075 120.200 -0.085 0.000 2.031 137 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 137 E C 2.072 178.615 176.600 -0.095 0.000 0.994 137 E CA 1.329 57.680 56.400 -0.081 0.000 0.800 137 E CB -0.347 29.315 29.700 -0.063 0.000 0.752 137 E HN 0.212 nan 8.360 nan 0.000 0.447 138 A N 0.226 122.981 122.820 -0.108 0.000 1.969 138 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 138 A C 2.312 179.709 177.584 -0.310 0.000 1.169 138 A CA 1.911 53.838 52.037 -0.184 0.000 0.635 138 A CB -0.866 17.965 19.000 -0.283 0.000 0.810 138 A HN 0.259 nan 8.150 nan 0.000 0.445 139 T N 0.210 114.602 114.554 -0.270 0.000 2.777 139 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 139 T C 2.262 176.849 174.700 -0.188 0.000 1.040 139 T CA 1.415 63.364 62.100 -0.252 0.000 1.141 139 T CB -0.418 68.341 68.868 -0.181 0.000 0.868 139 T HN 0.575 nan 8.240 nan 0.000 0.444 140 A N 1.558 124.283 122.820 -0.158 0.000 1.902 140 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 140 A C 2.640 180.095 177.584 -0.215 0.000 1.181 140 A CA 1.867 53.814 52.037 -0.149 0.000 0.623 140 A CB -1.127 17.799 19.000 -0.124 0.000 0.818 140 A HN 0.501 nan 8.150 nan 0.000 0.443 141 A N -0.172 122.497 122.820 -0.252 0.000 1.883 141 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 141 A C 2.262 179.516 177.584 -0.550 0.000 1.186 141 A CA 1.590 53.358 52.037 -0.449 0.000 0.624 141 A CB -0.517 18.345 19.000 -0.230 0.000 0.822 141 A HN 0.545 nan 8.150 nan 0.000 0.444 142 R N -1.055 119.266 120.500 -0.298 0.000 2.091 142 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 142 R C 2.267 178.559 176.300 -0.013 0.000 1.136 142 R CA 1.481 57.443 56.100 -0.229 0.000 0.959 142 R CB -0.973 29.166 30.300 -0.267 0.000 0.856 142 R HN 0.459 nan 8.270 nan 0.000 0.437 143 L N 1.155 122.336 121.223 -0.070 0.000 2.012 143 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 143 L C 2.275 179.140 176.870 -0.008 0.000 1.073 143 L CA 1.537 56.368 54.840 -0.015 0.000 0.748 143 L CB -0.813 41.215 42.059 -0.051 0.000 0.891 143 L HN 0.327 nan 8.230 nan 0.000 0.431 144 L N -1.655 119.500 121.223 -0.114 0.000 2.046 144 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 144 L C 2.578 179.477 176.870 0.047 0.000 1.077 144 L CA 1.536 56.315 54.840 -0.103 0.000 0.747 144 L CB -0.705 41.209 42.059 -0.242 0.000 0.896 144 L HN 0.295 nan 8.230 nan 0.000 0.432 145 F N 0.106 120.104 119.950 0.081 0.000 2.186 145 F HA -0.165 4.362 4.527 0.000 0.000 0.299 145 F C 2.509 178.449 175.800 0.233 0.000 1.090 145 F CA 0.760 58.863 58.000 0.173 0.000 1.307 145 F CB -1.052 38.108 39.000 0.268 0.000 1.019 145 F HN 0.137 nan 8.300 nan 0.000 0.489 146 N N 0.084 119.046 118.700 0.435 0.000 2.084 146 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 146 N C 2.037 177.653 175.510 0.176 0.000 1.030 146 N CA 1.371 54.597 53.050 0.293 0.000 0.849 146 N CB -0.451 38.183 38.487 0.245 0.000 1.012 146 N HN 0.271 nan 8.380 nan 0.000 0.423 147 M N 0.207 119.888 119.600 0.136 0.000 2.117 147 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 147 M C 1.915 178.270 176.300 0.092 0.000 1.065 147 M CA 1.401 56.754 55.300 0.089 0.000 1.114 147 M CB -0.150 32.484 32.600 0.057 0.000 1.361 147 M HN 0.123 nan 8.290 nan 0.000 0.408 148 A N -0.825 122.070 122.820 0.124 0.000 2.195 148 A HA 0.372 4.692 4.320 -0.000 0.000 0.210 148 A C 1.515 179.165 177.584 0.109 0.000 1.165 148 A CA 0.809 52.914 52.037 0.112 0.000 0.806 148 A CB -0.378 18.702 19.000 0.134 0.000 0.847 148 A HN 0.631 nan 8.150 nan 0.000 0.482 149 G N -0.892 107.985 108.800 0.130 0.000 2.171 149 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.238 149 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.238 149 G C -0.011 174.935 174.900 0.077 0.000 1.039 149 G CA 0.096 45.250 45.100 0.091 0.000 0.759 149 G HN 0.755 nan 8.290 nan 0.000 0.501 150 V N 1.352 121.343 119.914 0.128 0.000 2.432 150 V HA 0.462 4.582 4.120 -0.000 0.000 0.271 150 V C 1.061 177.168 176.094 0.022 0.000 1.046 150 V CA 0.171 62.484 62.300 0.022 0.000 0.945 150 V CB 1.390 33.166 31.823 -0.078 0.000 0.992 150 V HN 0.369 nan 8.190 nan 0.000 0.471 151 T N 7.013 121.532 114.554 -0.059 0.000 2.832 151 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 151 T C -0.402 174.274 174.700 -0.040 0.000 0.968 151 T CA 0.131 62.170 62.100 -0.101 0.000 1.107 151 T CB 0.016 68.825 68.868 -0.099 0.000 0.916 151 T HN 0.487 nan 8.240 nan 0.000 0.517 152 F N 0.976 120.941 119.950 0.026 0.000 2.507 152 F HA 0.767 5.294 4.527 -0.000 0.000 0.325 152 F C -0.173 175.811 175.800 0.306 0.000 1.116 152 F CA -1.494 56.605 58.000 0.165 0.000 0.930 152 F CB 1.271 40.460 39.000 0.314 0.000 1.146 152 F HN 0.335 nan 8.300 nan 0.000 0.447 153 R N 2.943 123.651 120.500 0.347 0.000 2.513 153 R HA 0.399 4.739 4.340 -0.000 0.000 0.301 153 R C -1.025 175.025 176.300 -0.417 0.000 0.968 153 R CA -1.057 55.067 56.100 0.039 0.000 0.872 153 R CB 1.366 31.650 30.300 -0.026 0.000 1.177 153 R HN 0.724 nan 8.270 nan 0.000 0.444 154 K N 4.329 124.434 120.400 -0.492 0.000 2.416 154 K HA 0.020 4.340 4.320 -0.000 0.000 0.283 154 K C -1.135 175.295 176.600 -0.284 0.000 1.037 154 K CA 0.005 55.830 56.287 -0.770 0.000 0.995 154 K CB 0.166 32.524 32.500 -0.237 0.000 0.938 154 K HN 0.360 nan 8.250 nan 0.000 0.475 155 F N 6.724 126.446 119.950 -0.380 0.000 2.456 155 F HA 0.308 4.835 4.527 -0.000 0.000 0.358 155 F C 0.082 175.840 175.800 -0.070 0.000 1.095 155 F CA -1.155 56.770 58.000 -0.126 0.000 1.216 155 F CB 0.360 39.354 39.000 -0.009 0.000 1.125 155 F HN 0.488 nan 8.300 nan 0.000 0.549 156 I N 6.696 126.898 120.570 -0.614 0.000 2.495 156 I HA 0.424 4.594 4.170 -0.000 0.000 0.277 156 I C -2.823 172.794 176.117 -0.833 0.000 1.045 156 I CA -1.997 58.970 61.300 -0.554 0.000 1.135 156 I CB 1.121 38.964 38.000 -0.261 0.000 1.241 156 I HN 0.314 nan 8.210 nan 0.000 0.469 157 P HA 0.319 nan 4.420 nan 0.000 0.274 157 P C -0.055 177.056 177.300 -0.314 0.000 1.231 157 P CA -0.305 62.365 63.100 -0.717 0.000 0.790 157 P CB 1.926 33.394 31.700 -0.388 0.000 0.951 158 K N 1.502 121.790 120.400 -0.186 0.000 1.965 158 K HA -0.030 4.290 4.320 -0.000 0.000 0.214 158 K C 0.744 177.281 176.600 -0.105 0.000 1.042 158 K CA 1.369 57.584 56.287 -0.122 0.000 0.950 158 K CB -1.324 31.123 32.500 -0.089 0.000 0.733 158 K HN 0.731 nan 8.250 nan 0.000 0.441 159 C N 0.847 120.098 119.300 -0.081 0.000 2.605 159 C HA 0.392 4.852 4.460 -0.000 0.000 0.404 159 C C 1.890 176.834 174.990 -0.077 0.000 1.284 159 C CA -0.458 58.517 59.018 -0.072 0.000 2.199 159 C CB 0.747 28.452 27.740 -0.058 0.000 2.647 159 C HN 0.546 nan 8.230 nan 0.000 0.604 160 S N 1.056 116.711 115.700 -0.075 0.000 2.425 160 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 160 S C 0.310 174.860 174.600 -0.084 0.000 1.024 160 S CA 0.506 58.658 58.200 -0.080 0.000 0.951 160 S CB -0.352 62.808 63.200 -0.065 0.000 0.796 160 S HN 0.995 nan 8.310 nan 0.000 0.498 161 K N -0.093 120.265 120.400 -0.071 0.000 2.508 161 K HA 0.759 5.079 4.320 -0.000 0.000 0.260 161 K C -1.557 175.007 176.600 -0.059 0.000 0.949 161 K CA -0.805 55.441 56.287 -0.069 0.000 0.834 161 K CB 1.339 33.807 32.500 -0.054 0.000 1.365 161 K HN 0.164 nan 8.250 nan 0.000 0.437 162 I N 1.751 122.285 120.570 -0.059 0.000 2.582 162 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 162 I C -1.158 174.927 176.117 -0.053 0.000 1.066 162 I CA -1.404 59.866 61.300 -0.050 0.000 1.053 162 I CB 2.492 40.466 38.000 -0.045 0.000 1.241 162 I HN 0.364 nan 8.210 nan 0.000 0.421 163 V N 6.335 126.215 119.914 -0.056 0.000 2.409 163 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 163 V C -0.107 175.928 176.094 -0.098 0.000 1.020 163 V CA -0.629 61.626 62.300 -0.074 0.000 0.848 163 V CB 1.867 33.651 31.823 -0.065 0.000 0.990 163 V HN 0.380 nan 8.190 nan 0.000 0.430 164 I N 3.942 124.422 120.570 -0.150 0.000 2.325 164 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 164 I C -0.065 175.851 176.117 -0.335 0.000 1.019 164 I CA 0.019 61.179 61.300 -0.233 0.000 1.302 164 I CB 1.151 38.968 38.000 -0.305 0.000 1.401 164 I HN 0.579 nan 8.210 nan 0.000 0.485 165 D N 6.179 126.431 120.400 -0.247 0.000 2.462 165 D HA 0.240 4.880 4.640 -0.000 0.000 0.245 165 D C 0.587 176.836 176.300 -0.086 0.000 1.122 165 D CA -0.467 53.424 54.000 -0.180 0.000 0.864 165 D CB 0.863 41.619 40.800 -0.074 0.000 1.098 165 D HN 0.164 nan 8.370 nan 0.000 0.541 166 F N 1.080 121.034 119.950 0.008 0.000 2.407 166 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 166 F C 1.830 177.633 175.800 0.006 0.000 1.097 166 F CA 0.396 58.401 58.000 0.008 0.000 1.422 166 F CB -0.070 38.935 39.000 0.008 0.000 1.067 166 F HN 0.324 nan 8.300 nan 0.000 0.539 167 D N -0.693 119.806 120.400 0.166 0.000 2.363 167 D HA -0.062 4.578 4.640 -0.000 0.000 0.226 167 D C 2.209 178.548 176.300 0.066 0.000 1.020 167 D CA 0.846 54.904 54.000 0.097 0.000 0.892 167 D CB -0.371 40.467 40.800 0.064 0.000 0.900 167 D HN 0.270 nan 8.370 nan 0.000 0.531 168 S N -0.362 115.378 115.700 0.067 0.000 2.474 168 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 168 S C 1.001 175.627 174.600 0.042 0.000 0.997 168 S CA -0.129 58.096 58.200 0.042 0.000 0.949 168 S CB 0.069 63.288 63.200 0.031 0.000 0.766 168 S HN 0.138 nan 8.310 nan 0.000 0.517 169 I N 0.000 120.604 120.570 0.057 0.000 2.984 169 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 169 I CA 0.000 61.326 61.300 0.044 0.000 1.566 169 I CB 0.000 38.031 38.000 0.052 0.000 1.214 169 I HN 0.000 nan 8.210 nan 0.000 0.494